2-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acetic acid

• ChemBase ID: 194595
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C12H11NO4/c1-13-9-5-3-2-4-7(9)11(16)8(12(13)17)6-10(14)15/h2-5,16H,6H2,1H3,(H,14,15)
• InChIKey: DMZQJVPEEUHKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acetic acid
• IUPAC Traditional name: (4-hydroxy-1-methyl-2-oxoquinolin-3-yl)acetic acid

Database IDs

• PubChem SID: 164250505
• PubChem CID: 54682442

CALCULATED PROPERTIES

• Acid pKa: 3.8826718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4050738
• LogD (pH = 7.4): -3.4615426
• Log P: 0.2275389
• Molar Refractivity: 60.9109 cm^3
• Polarizability: 22.852097 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds